[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate

C38H53NO3 — CID 139624208

IUPAC[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H53NO3/c1-3-5-7-9-11-13-15-17-19-32-20-22-34(23-21-32)38(40)42-35-26-24-33(25-27-35)37-29-28-36(31-39-37)41-30-18-16-14-12-10-8-6-4-2/h20-29,31H,3-19,30H2,1-2H3
InChIKeyZFZGOPAWOPNRNE-UHFFFAOYSA-N
MW571.85 g/mol
LogP11.17
Rot. Bonds22

About [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate

[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate (PubChem CID 139624208) has the molecular formula C38H53NO3 and a molecular weight of 571.85 g/mol. Its IUPAC name is [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate.

Molecular Properties

Compound Name[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
PubChem CID139624208
Molecular FormulaC38H53NO3
Molecular Weight571.85 g/mol
Exact Mass571.40
IUPAC Name[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
SMILESCCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCC)cc3)cc2)nc1
InChIInChI=1S/C38H53NO3/c1-3-5-7-9-11-13-15-17-19-32-20-22-34(23-21-32)38(40)42-35-26-24-33(25-27-35)37-29-28-36(31-39-37)41-30-18-16-14-12-10-8-6-4-2/h20-29,31H,3-19,30H2,1-2H3
InChIKeyZFZGOPAWOPNRNE-UHFFFAOYSA-N
XLogP11.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.85
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate?
The IUPAC name of [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate (CID 139624208) is [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate.
What is the SMILES notation for [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate?
The canonical SMILES for [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate is CCCCCCCCCCOc1ccc(-c2ccc(OC(=O)c3ccc(CCCCCCCCCC)cc3)cc2)nc1.
What is the InChIKey of [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate?
The InChIKey is ZFZGOPAWOPNRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H53NO3/c1-3-5-7-9-11-13-15-17-19-32-20-22-34(23-21-32)38(40)42-35-26-24-33(25-27-35)37-29-28-36(31-39-37)41-30-18-16-14-12-10-8-6-4-2/h20-29,31H,3-19,30H2,1-2H3.
What are the key properties of [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate?
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate has a molecular weight of 571.85 g/mol, XLogP of 11.17, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate is sourced from PubChem (CID 139624208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).